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Cholest-5-en-3-ol (3b)-, 3-(3,5-dinitrobenzoate) (25279-63-4)

Identification
Name:Cholest-5-en-3-ol (3b)-, 3-(3,5-dinitrobenzoate)
Synonyms:Cholest-5-en-3-ol(3b)-, 3,5-dinitrobenzoate (9CI);Cholesterol, 3,5-dinitrobenzoate (6CI,7CI,8CI);Cholesteryl 3,5-dinitrobenzoate;[10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate;
CAS:25279-63-4
Molecular Formula: C34H48N2O6
Molecular Weight: 580.75
InChI: InChI=1/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3
Molecular Structure: (C34H48N2O6) Cholest-5-en-3-ol(3b)-, 3,5-dinitrobenzoate (9CI);Cholesterol, 3,5-dinitrobenzoate (6CI,7CI,8CI);Cho...
Properties
Flash Point: 200.7°C
Boiling Point: 649.1°Cat760mmHg
Density:1.17g/cm3
Refractive index:1.569
Specification:

The CAS register number of Cholesterol 3,5-dinitrobenzoate is 25279-63-4. It also can be called as 3beta-Cholest-5-en-3-ol 3,5-dinitrobenzoate and the IUPAC name about this chemical is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate. The molecular formula about this chemical is C34H48N2O6 and the molecular weight is 580.75.

Physical properties about Cholesterol 3,5-dinitrobenzoate are: (1)ACD/LogP: 11.86; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.86; (4)ACD/LogD (pH 7.4): 11.86; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 8; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 117.94Å2; (12)Index of Refraction: 1.569; (13)Molar Refractivity: 161.7 cm3; (14)Molar Volume: 493.1 cm3; (15)Polarizability: 64.1x10-24cm3; (16)Surface Tension: 49.7 dyne/cm; (17)Enthalpy of Vaporization: 95.69 kJ/mol; (18)Boiling Point: 649.1 °C at 760 mmHg; (19)Vapour Pressure: 9.87E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)O[C@@H]4C\C5=C\C[C@@H]3[C@H](CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)[C@@]5(C)CC4
(2)InChI: InChI=1/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3/t22-,27+,28+,29-,30+,31+,33+,34-/m1/s1
(3)InChIKey: HHGUYYDVBVJLCU-NOVKNDRCBV
(4)Std. InChI: InChI=1S/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3/t22-,27+,28+,29-,30+,31+,33+,34-/m1/s1
(5)Std. InChIKey: HHGUYYDVBVJLCU-NOVKNDRCSA-N

Flash Point: 200.7°C
Safety Data
 

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